C9H10N2O5 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrah ydro-3-hidroksi-2-(hidroksimétil)- , (2R,3 R,3aS,9aR)- (9CI, ACI)
Nomer pendaptaran CAS
3736-77-4
Sipat fisik konci | Nilai | kaayaan |
Beurat Molekul | 226.19 | - |
Titik Lebur (Percobaan) | 234-235 °C | - |
Titik didih (diprediksi) | 456,3±55,0 °C | Pencét: 760 Torr |
Kapadetan (diprediksi) | 2,01±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
pKa (diprediksi) | 12,55±0,40 | Suhu Paling Asam: 25 °C |
SMILES Canonical
O=C1N=C2OC3C(O)C(OC3N2C=C1)CO
Isomerik SMILES
O[C@H]1[C@]2([C@](N3C(O2)= NC(=O)C=C3)(O[C@@H]1CO)[H])[H]
InChI
InChI= 1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4, 6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
InChI Key
UUGITDASWNOAGG-CCXZUQQUSA-N
13 Ngaran séjén pikeun Zat ieu
(2R,3 R,3aS,9aR) -2,3,3a,9a-Tetrahydro-3-hydroxy-2-(hydroxymethyl)-6H-furo[2′,3′:4,5]oxazolo[3,2] -a] pirimidin-6-hiji (ACI); 6H-Furo[2′, 3′:4,5]oksazolo[3,2-a]pirimidin-6-hiji, 2,3,3a,9a-tetrahidro-3-hidroksi-2-(hidroksimétil)- (6CI , 7CI); 6H-Furo[2′,3′:4,5]oksazolo[3,2-a] pirimidin-6-hiji, 2,3,3a,9a-tetrahidro-3-hidroksi-2-(hidroksimétil)-, [ 2R-(2α,3β,3aβ,9aβ)]- (ZCI); 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]
pirimidin-6-hiji, 2,3,3a, 9a-tetrahydro-3-hydroxy-2-(hydroxymethyl)-, stereoisomer (8CI); 2,2′ -Anhidro(1- β -D-arabinofuranosyl)urasil; 2,2′ -Anhydro-1- β -D-arabino-furanosyluracil; 2,2′ -Anhidro-N1-(β -D-arabinofuranosyl)urasil; 2,2′ -Anhydrouridine; 2,2′ -O-Cyclouridine; NSC 157148; O2,2′ -Anhydrouridine; O2,2′ -siklouridin; β-D-2′,2-O-Cycloarabinouridine
Pasipatan sadia
Optik jeung Paburencay
Termal
Harta | Nilai | kaayaan | Sumber |
Daya Rotatory optik | -19 deg | Pangleyur: Métanol; λ: 589,3 nm; Suhu: 26 °C | (1) CAS |
(1) Codington, John F.; Journal of Amérika Kimia Society, (1961), 83, 5030-1, CAplus
Harta | Nilai | kaayaan | Sumber |
Titik lebur | 250-253 °C | (1) CAS | |
Titik lebur | 246 °C | Pangleyur: Étanol; Isopropanol | (2) CAS |
Titik lebur | 242-245 °C | (3) CAS | |
Titik lebur | 242-243 °C | (4) CAS | |
Titik lebur | 236-238 °C (decomp) | (5) CAS | |
Titik lebur | 234 °C | (6) CAS | |
Titik lebur | 234-235 °C | (7) CAS | |
Titik lebur | 233-234 °C (decomp) | Pangleyur: Métanol | (8) CAS |
Titik lebur | Tempo téks lengkep | (9) CAS |
(1) Lin, Kun-I.; Journal of the Chinese Chemical Society (Taipei, Taiwan), (2007), 54(2), 563-568, CAplus
(2) Takatsuki, Ken-ichi; Nukléosida, Nukléotida & Asam Nukléat, (2006), 25(7), 719-734, CAplus
(3) Wnuk, Stanislaw F.; Jurnal Kimia Organik, (2002), 67(6), 1816-1819, CAplus
(4) Szlenkier, Maurycy; Nukléosida, Nukléotida & Asam Nukléat, (2016), 35(8), 410-425, CAplus
(5) Marumoto, Ryuji; Takeda Kenkyusho Nenpo, (1967), 26, 21-3, CAplus
(6) Krizmanic, Irena; Tetrahedron, (2003), 59(23), 4047-4057, CAplus
(7) Brown, DM; Journal of Society Kimia, (1958), 3035-8, CAplus
(8) Li, Heting; Komunikasi sintétik, (2006), 36(14), 1933-1940, CAplus
(9) Codington, John F.; Journal of Amérika Kimia Society, (1961), 83, 5030-1, CAplus
Spéktra sadia
1 H NMR
13 C NMR
IR
Spéktra sadia
Massa
Pasipatan sadia
Biologis
Kimia
Kapadetan
Lipinski
Struktur Patali
Termal
Harta | Nilai | kaayaan | Sumber |
Faktor Biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
Faktor Biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | kaayaan | Sumber |
Koc | 7.66 | pH 1; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 2; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 3; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 4; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 5; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 6; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 7; Suhu: 25 °C | (1) ACD |
Koc | 7.66 | pH 8; Suhu: 25 °C | (1) ACD |
Harta | Nilai | kaayaan | Sumber |
Koc | 7.66 | pH 9; Suhu: 25 °C | (1) ACD |
Koc | 7.64 | pH 10; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 1; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 2; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 3; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 4; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 5; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 6; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 7; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 8; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 9; Suhu: 25 °C | (1) ACD |
logD | -0.91 | pH 10; Suhu: 25 °C | (1) ACD |
logP | -0,906±0,555 | Suhu: 25 °C | (1) ACD |
Kalarutan Intrinsik Massa | 4,7 g/L | Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 1; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 2; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 3; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 4; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 5; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 6; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 7; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 8; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 9; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | pH 10; Suhu: 25 °C | (1) ACD |
Massa kaleyuran | 4,7 g/L | Cai Unbuffered pH 6,91; Suhu: 25 °C | (1) ACD |
Kalarutan Intrinsik Molar | 0,021 mol / L | Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
Harta | Nilai | kaayaan | Sumber |
Kalarutan molar | 0,021 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
Kalarutan molar | 0,021 mol / L | Cai Unbuffered pH 6,91; Suhu: 25 °C | (1) ACD |
Beurat Molekul | 226.19 | ||
pKa | 12,55±0,40 | Suhu Paling Asam: 25 °C | (1) ACD |
pKa | -4,68±0,60 | Suhu Dasar: 25 °C | (1) ACD |
Tekanan uap | 3,04 x 10-10 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | kaayaan | Sumber |
Kapadetan | 2,01±0,1 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
Volume Molar | 112,3 ± 7,0 cm3 / mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | kaayaan | Sumber |
Bébas Rotatable Beungkeut | 3 | (1) ACD | |
H Akséptor | 7 | (1) ACD | |
H Donor | 2 | (1) ACD | |
H Donor / Akséptor Jumlah | 9 | (1) ACD | |
logP | -0,906±0,555 | Suhu: 25 °C | (1) ACD |
Beurat Molekul | 226.19 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | Sumber Kaayaan |
Wewengkon Permukaan Polar | 91.6 A2 | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Harta | Nilai | kaayaan | Sumber |
Titik didih | 456,3±55,0 °C | Pencét: 760 Torr | (1) ACD |
Harta | Nilai | kaayaan | Sumber |
Éntalpi Nguap | 82,62±6,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
Titik kaingetan | 229,8±31,5 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1 H NMR
13 C NMR
Sumber Pernyataan Hazard Kode | |
H302 Ngabahayakeun lamun ditelan | Klasifikasi & Labeling Badan Kimia Éropa (ECHA). Inventaris - Klasifikasi sareng labél anu dibéjakeun - béwara paling umum, Badan Kimia Éropa (ECHA) Inventaris Klasifikasi & Labeling - Klasifikasi sareng panyiri dibéjakeun - béwara paling serius |